|French, Alfred - Al|
Submitted to: National Cotton Council Beltwide Cotton Conference
Publication Type: Abstract only
Publication Acceptance Date: 11/9/2005
Publication Date: 1/6/2006
Citation: French, A.D., Johnson, G.P. Preliminary modules and breakage calculations on cellulose models. CD-ROM. San Antonio, TX. Beltwide Cotton Conference. p. 2410. Interpretive Summary:
Technical Abstract: The modulus of cellulose can be calculated by stretching molecular models with the computer. The molecule is stretched and the stored potential energy is calculated as the stress. The modulus is the derivative of the stress/strain curve. The stress has been calculated with empirical force fields a number of times, with different results. We have undertaken similar calculations with electronic structure theory, also called quantum mechanics. Such calculations have the advantage of being more accurate in principle, as well as being suited to studying breakage. This lecture will show our preliminary results.